N,N-dimethyl-5-{3-[1-(pyrrolidin-3-ylmethyl)-1H-pyrazol-3-yl]phenyl}thiophene-2-carboxamide

• ChemBase编号: 637805
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c1(sc(cc1)c1cc(c2nn(cc2)CC2CNCC2)ccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)c1cccc(c1)c1ccn(n1)CC1CNCC1)C
• InChI: InChI=1S/C21H24N4OS/c1-24(2)21(26)20-7-6-19(27-20)17-5-3-4-16(12-17)18-9-11-25(23-18)14-15-8-10-22-13-15/h3-7,9,11-12,15,22H,8,10,13-14H2,1-2H3
• InChIKey: KXVFZYIOVRXZMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{3-[1-(pyrrolidin-3-ylmethyl)-1H-pyrazol-3-yl]phenyl}thiophene-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-{3-[1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]phenyl}thiophene-2-carboxamide
• 别名: N,N-dimethyl-5-{3-[1-(3-pyrrolidinylmethyl)-1H-pyrazol-3-yl]phenyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2504906
• LogD (pH = 7.4): -0.15841833
• Log P: 2.9903338
• 摩尔折射率: 120.6822 cm^3
• 极化性: 44.175236 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -4.0
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5